Orca 5.0.2 RELEASE 1 2 3 4 14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s3p2d1f 5s3p2d1f 3s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 S O O O O C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 372.3086999999997 AuxInfo=1/0/N:9,10,28,26,27,24,25,14,16,22,19,11,20,17,23,18,13,21,7,8,12,15,6,3,4,5,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,21.3,22.3,24.1,25.1/rA:52nSOO1O1OCCCCCC3C3C3CC3CCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s6;s6;s7;s2s3s8;s11;s13;s1s4s13;s1s14;s2;s17;s18;s5s18;s5s19;s21;s22;s23;s23;s24;s25;s26s27;s7;s8;s9;s9;s9;s10;s10;s10;s11;s14;s14;s16;s16;s17;s17;s19;s20;s22;s22;s24;s25;s26;s27;s28;/rC:.1186,.7651,-4.11;2.2074,1.526,.6688;1.6442,.5206,2.5908;-1.073,-.6352,-2.2385;-1.7851,2.1924,-.9735;2.7797,-2.0249,1.1345;2.7137,-1.3539,-.2169;3.1041,-.5716,1.0274;1.5037,-2.4843,1.7992;3.9476,-2.9516,1.3705;1.4337,-1.1051,-.9016;2.2281,.519,1.5337;1.307,-.3478,-1.9971;2.3699,.4657,-2.6633;-.0165,-.1915,-2.6301;1.9387,.7497,-4.1009;1.3229,2.6397,.8978;-.0328,2.3204,.3828;-1.0113,1.45,.9647;-.5573,2.7304,-.7954;-2.0503,1.4046,.0991;-3.3481,.676,.1258;-3.3452,-.3499,1.2265;-3.9868,-.1036,2.4347;-2.6425,-1.5432,1.0691;-3.9325,-1.0326,3.4672;-2.5825,-2.4705,2.0983;-3.2294,-2.2171,3.3021;3.5476,-1.5325,-.8895;4.1549,-.2959,1.0742;1.6385,-2.5428,2.88;.6457,-1.8388,1.6154;1.2425,-3.483,1.4456;3.7225,-3.9572,1.0113;4.8457,-2.6073,.8558;4.1799,-3.0216,2.4346;.5413,-1.5806,-.5067;3.3406,-.0306,-2.6544;2.4855,1.4091,-2.1235;2.281,-.0232,-4.787;2.3009,1.7114,-4.4562;1.312,2.9092,1.954;1.7614,3.4666,.3427;-.9448,.9294,1.9055;-.19,3.3868,-1.5689;-4.173,1.38,.2677;-3.5157,.1936,-.8411;-4.5312,.8232,2.5719;-2.1322,-1.7427,.1342;-4.4378,-.8273,4.4021;-2.0287,-3.3907,1.962;-3.1845,-2.94,4.1063; Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on functions 1638 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 210 Dim 1215 ENuc 2899.6525899976 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-07 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 3.000e-11 Eh TCut 1.000e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-07 Eh 1-El. energy change 1.000e-04 Eh TolErr 1.000e-07 Smallest eigenvalue 6.704e-06 Time for diagonalization 0.987 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.736 sec Total time needed 1.758 sec 16 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 372.3086999999997 AuxInfo=1/0/N:9,10,28,26,27,24,25,14,16,22,19,11,20,17,23,18,13,21,7,8,12,15,6,3,4,5,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,21.3,22.3,24.1,25.1/rA:52nSOO1O1OCCCCCC3C3C3CC3CCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s6;s6;s7;s2s3s8;s11;s13;s1s4s13;s1s14;s2;s17;s18;s5s18;s5s19;s21;s22;s23;s23;s24;s25;s26s27;s7;s8;s9;s9;s9;s10;s10;s10;s11;s14;s14;s16;s16;s17;s17;s19;s20;s22;s22;s24;s25;s26;s27;s28;/rC:.1186,.7651,-4.11;2.2074,1.526,.6688;1.6442,.5206,2.5908;-1.073,-.6352,-2.2385;-1.7851,2.1924,-.9735;2.7797,-2.0249,1.1345;2.7137,-1.3539,-.2169;3.1041,-.5716,1.0274;1.5037,-2.4843,1.7992;3.9476,-2.9516,1.3705;1.4337,-1.1051,-.9016;2.2281,.519,1.5337;1.307,-.3478,-1.9971;2.3699,.4657,-2.6633;-.0165,-.1915,-2.6301;1.9387,.7497,-4.1009;1.3228,2.6397,.8978;-.0328,2.3204,.3828;-1.0113,1.45,.9647;-.5573,2.7304,-.7954;-2.0503,1.4046,.0991;-3.3481,.676,.1258;-3.3452,-.3499,1.2265;-3.9868,-.1036,2.4347;-2.6425,-1.5432,1.0691;-3.9325,-1.0326,3.4672;-2.5825,-2.4705,2.0983;-3.2294,-2.2171,3.3021;3.5476,-1.5325,-.8895;4.1549,-.2959,1.0742;1.6385,-2.5428,2.88;.6457,-1.8388,1.6154;1.2425,-3.483,1.4456;3.7225,-3.9572,1.0113;4.8457,-2.6073,.8558;4.1799,-3.0216,2.4346;.5413,-1.5806,-.5067;3.3406,-.0306,-2.6544;2.4855,1.4091,-2.1235;2.281,-.0232,-4.787;2.3009,1.7114,-4.4562;1.312,2.9092,1.954;1.7614,3.4666,.3427;-.9448,.9294,1.9055;-.19,3.3868,-1.5689;-4.173,1.38,.2677;-3.5157,.1936,-.8411;-4.5312,.8232,2.5719;-2.1322,-1.7427,.1342;-4.4378,-.8273,4.4021;-2.0287,-3.3907,1.962;-3.1845,-2.94,4.1063; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX DEFGRID2 scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 372.3086999999997 AuxInfo=1/0/N:9,10,28,26,27,24,25,14,16,22,19,11,20,17,23,18,13,21,7,8,12,15,6,3,4,5,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,21.3,22.3,24.1,25.1/rA:52nSOO1O1OCCCCCC3C3C3CC3CCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s6;s6;s7;s2s3s8;s11;s13;s1s4s13;s1s14;s2;s17;s18;s5s18;s5s19;s21;s22;s23;s23;s24;s25;s26s27;s7;s8;s9;s9;s9;s10;s10;s10;s11;s14;s14;s16;s16;s17;s17;s19;s20;s22;s22;s24;s25;s26;s27;s28;/rC:.1186,.7651,-4.11;2.2074,1.526,.6688;1.6442,.5206,2.5908;-1.073,-.6352,-2.2385;-1.7851,2.1924,-.9735;2.7797,-2.0249,1.1345;2.7137,-1.3539,-.2169;3.1041,-.5716,1.0274;1.5037,-2.4843,1.7992;3.9476,-2.9516,1.3705;1.4337,-1.1051,-.9016;2.2281,.519,1.5337;1.307,-.3478,-1.9971;2.3699,.4657,-2.6633;-.0165,-.1915,-2.6301;1.9387,.7497,-4.1009;1.3229,2.6397,.8978;-.0328,2.3204,.3828;-1.0113,1.45,.9647;-.5573,2.7304,-.7954;-2.0503,1.4046,.0991;-3.3481,.676,.1258;-3.3452,-.3499,1.2265;-3.9868,-.1036,2.4347;-2.6425,-1.5432,1.0691;-3.9325,-1.0326,3.4672;-2.5825,-2.4705,2.0983;-3.2294,-2.2171,3.3021;3.5476,-1.5325,-.8895;4.1549,-.2959,1.0742;1.6385,-2.5428,2.88;.6457,-1.8388,1.6154;1.2425,-3.483,1.4456;3.7225,-3.9572,1.0113;4.8457,-2.6073,.8558;4.1799,-3.0216,2.4346;.5413,-1.5806,-.5067;3.3406,-.0306,-2.6544;2.4855,1.4091,-2.1235;2.281,-.0232,-4.787;2.3009,1.7114,-4.4562;1.312,2.9092,1.954;1.7614,3.4666,.3427;-.9448,.9294,1.9055;-.19,3.3868,-1.5689;-4.173,1.38,.2677;-3.5157,.1936,-.8411;-4.5312,.8232,2.5719;-2.1322,-1.7427,.1342;-4.4378,-.8273,4.4021;-2.0287,-3.3907,1.962;-3.1845,-2.94,4.1063; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S O C H 2.4900 1.5200 1.8500 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 3070 GEPOL Volume 2768.7214 GEPOL Surface-area 1549.9894 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 1.3s) Overall time for CPCM initialization 1.4s -1590.09275665 2899.65259000 -4489.74534665 -7941.28602060 3451.54067396 -0.04433071 -3174.30379254 1584.21103589 2.00371271 104.999776125528 104.999776125528 209.999552251056 -135.008463160600 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 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1173 1174 1175 1176 1177 1178 1179 1180 1181 1182 1183 1184 1185 1186 1187 1188 1189 1190 1191 1192 1193 1194 1195 1196 1197 1198 1199 1200 1201 1202 1203 1204 1205 1206 1207 1208 1209 1210 1211 1212 1213 1214 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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36.5951 36.8437 37.0464 37.0966 37.1869 37.3098 37.4192 37.5431 37.6865 37.8153 37.9836 38.0915 38.2357 38.4032 38.5390 38.7013 38.7832 38.8676 39.0297 39.1024 39.3079 39.4134 39.5964 39.7583 39.8837 39.9640 40.1074 40.1847 40.3816 40.5936 40.7116 40.7323 40.9029 40.9699 41.1367 41.3142 41.3686 41.4895 41.5489 41.7224 41.8205 41.9516 42.0193 42.2580 42.3218 42.4853 42.7137 42.8611 42.9807 43.1394 43.3217 43.3322 43.3814 43.5593 43.7412 43.8253 44.0177 44.1380 44.3306 44.3876 44.4643 44.6541 44.6809 44.8229 45.0036 45.1227 45.1421 45.2473 45.3766 45.5765 45.6301 45.7976 45.9642 45.9798 46.0929 46.2489 46.3978 46.4056 46.6470 46.7462 46.8228 46.9524 47.0450 47.1165 47.2863 47.5089 47.5676 47.7840 47.8257 47.8470 48.0480 48.0649 48.3842 48.5287 48.6281 48.7944 48.8792 48.9983 49.2432 49.3631 49.4916 49.6344 49.6846 49.9012 50.0523 50.3808 50.6009 50.6036 50.8763 51.0881 51.3337 51.5576 51.7609 51.8202 51.9834 52.1776 52.3263 52.4565 52.6973 52.9150 53.0419 53.0792 53.4708 53.7947 53.9940 54.0918 54.2987 54.5380 54.7413 55.2361 55.4552 55.5676 55.6916 55.8632 56.0811 56.0980 56.2501 56.3989 56.5898 56.7471 57.0594 57.2684 57.3465 57.7678 58.0920 58.1210 58.2148 58.3551 58.6279 58.7338 58.8796 59.4223 59.4988 59.7153 59.9968 60.1043 60.2360 60.4762 60.7585 60.9294 61.1912 61.3214 61.5042 61.6233 61.7748 61.9126 62.4133 62.4843 62.5521 63.0455 63.1846 63.3290 63.7056 64.0143 64.0723 64.2730 64.4428 64.7165 64.9039 65.0336 65.2709 65.4845 65.6458 65.7225 66.0207 66.1963 66.5650 66.6447 67.0003 67.4220 67.6058 67.9440 68.0070 68.1907 68.5001 68.7150 68.9625 69.2597 69.5226 69.7525 69.9712 70.5285 70.6276 70.8569 71.0532 71.1552 71.3273 71.4850 71.8195 72.0684 72.1904 72.3367 72.5255 72.7460 72.8244 73.2134 73.3155 73.3934 73.5698 74.0312 74.3806 74.6609 74.7166 74.9405 75.1427 75.3276 75.3853 75.6227 75.7706 75.9350 76.1505 76.2883 76.4644 76.7906 76.8671 77.0150 77.2226 77.4172 77.4726 77.5413 77.7014 77.7761 77.9775 78.1944 78.4033 78.5073 78.6359 78.7867 78.8743 78.9444 79.0744 79.2404 79.3307 79.4673 79.5462 79.7415 79.8382 79.9371 80.2566 80.2773 80.4307 80.5156 80.8512 80.9910 80.9976 81.1680 81.3999 81.4757 81.6920 81.9233 82.0722 82.2756 82.4823 82.5211 82.6018 82.8130 82.8815 82.9434 83.2040 83.3507 83.5683 83.7959 83.8514 83.9076 84.0655 84.1079 84.2344 84.4635 84.4777 84.5632 84.7101 84.8314 84.9536 85.0504 85.2783 85.3014 85.3698 85.5038 85.6799 85.7325 85.8240 85.9146 86.0574 86.0763 86.2026 86.3263 86.4635 86.6067 86.7723 86.8621 86.9710 87.0221 87.1347 87.1715 87.4213 87.6121 87.6843 87.8073 87.8934 88.0992 88.1449 88.1487 88.4119 88.4760 88.5386 88.6370 88.8441 88.9556 89.0698 89.1952 89.3224 89.4306 89.5000 89.5637 89.6994 89.8374 89.9195 90.0982 90.1538 90.2872 90.4663 90.6509 90.8540 90.9584 91.0979 91.3094 91.3994 91.6308 91.6768 91.9273 91.9637 92.1435 92.2093 92.3041 92.4565 92.6346 92.6681 92.7992 92.8549 93.0423 93.1220 93.1477 93.3261 93.3818 93.5697 93.7041 93.7593 93.8488 93.9528 94.0315 94.3014 94.4274 94.4575 94.6231 94.8178 94.8702 95.0303 95.1056 95.2115 95.3482 95.4130 95.5415 95.6788 95.7352 95.9602 95.9968 96.0217 96.1307 96.2486 96.3250 96.5678 96.6719 96.7171 96.8674 97.1133 97.1556 97.2584 97.4374 97.6240 97.6417 97.9340 97.9784 98.0666 98.4298 98.4839 98.5440 98.5956 98.7803 98.8834 99.0579 99.1010 99.4383 99.6948 99.7659 99.9615 100.0315 100.0984 100.2722 100.4358 100.5691 100.8093 100.8721 100.9291 101.2199 101.2567 101.3647 101.5579 101.6674 101.9257 102.0232 102.2347 102.4394 102.5180 102.7235 102.8139 102.9549 103.1056 103.2453 103.3554 103.4278 103.8010 103.8352 103.9112 104.0306 104.2392 104.3357 104.4388 104.5960 104.8075 105.1209 105.2559 105.4740 105.5169 105.6446 105.7277 105.8441 105.9532 106.0374 106.3557 106.5470 106.7185 106.7933 106.9377 107.1882 107.3012 107.4020 107.5764 107.6830 107.7020 107.8841 108.0130 108.2022 108.2940 108.3888 108.7457 108.8098 109.0347 109.0876 109.2875 109.4110 109.7132 109.7557 109.8393 109.8964 110.0814 110.2323 110.5290 110.6319 110.7184 110.8504 111.0205 111.1950 111.3695 111.4673 111.8513 111.9328 112.0424 112.0992 112.2398 112.3571 112.7499 112.8629 113.0328 113.2731 113.3451 113.4829 113.6206 113.7001 113.9980 114.1336 114.1708 114.5122 114.5479 114.8509 114.9470 115.0119 115.1085 115.3270 115.5537 115.6148 115.8119 115.9590 116.0068 116.2336 116.3704 116.3989 116.4708 116.5801 116.7738 117.0806 117.1622 117.2587 117.3878 117.6120 117.7497 117.7609 117.8971 118.1013 118.1539 118.2606 118.4125 118.5138 118.6180 118.7452 118.8661 118.9515 119.1488 119.2012 119.3165 119.3514 119.5361 119.6755 119.8362 119.9732 120.3088 120.4478 120.6418 120.7266 120.8758 121.0388 121.1137 121.3880 121.5668 121.9213 122.2261 122.3698 122.6716 122.8307 123.0336 123.3227 123.4808 123.5758 123.7957 123.9561 124.2671 124.4131 124.7168 124.9874 125.1086 125.2088 125.3109 125.5054 125.7770 126.1332 126.2891 126.6181 126.8679 127.1521 127.4126 127.7276 128.0257 128.1622 128.4356 128.6557 128.7765 129.0413 129.2537 129.3982 129.7033 130.0250 130.1998 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